propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C25H27F2N2O5P — CID 170237893

About propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 170237893) has the molecular formula C25H27F2N2O5P and a molecular weight of 504.47 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

• Compound Name: propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
• PubChem CID: 170237893
• Molecular Formula: C25H27F2N2O5P
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
• SMILES: CO/N=C(/C(=O)OC(C)C)c1cccc(C)c1CO/N=C(\C)C#Cc1ccccc1OC(F)(F)P
• InChI: InChI=1S/C25H27F2N2O5P/c1-16(2)33-24(30)23(29-31-5)20-11-8-9-17(3)21(20)15-32-28-18(4)13-14-19-10-6-7-12-22(19)34-25(26,27)35/h6-12,16H,15,35H2,1-5H3/b28-18+,29-23+
• InChIKey: QQHZYCCTMVBKSK-GWYVRFCQSA-N
• XLogP: 5.05
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

The IUPAC name of propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 170237893) is propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

What is the SMILES notation for propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

The canonical SMILES for propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC(C)C)c1cccc(C)c1CO/N=C(\C)C#Cc1ccccc1OC(F)(F)P.

What is the InChIKey of propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

The InChIKey is QQHZYCCTMVBKSK-GWYVRFCQSA-N. The full InChI is InChI=1S/C25H27F2N2O5P/c1-16(2)33-24(30)23(29-31-5)20-11-8-9-17(3)21(20)15-32-28-18(4)13-14-19-10-6-7-12-22(19)34-25(26,27)35/h6-12,16H,15,35H2,1-5H3/b28-18+,29-23+.

What are the key properties of propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 504.47 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 170237893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).